3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid

C21H24N4O4S — CID 171149699

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid
SMILESCn1ccnc1C(O)C1CCN(C(=O)C=Cc2nc3ccccc3s2)CC1.O=CO
InChIInChI=1S/C20H22N4O2S.CH2O2/c1-23-13-10-21-20(23)19(26)14-8-11-24(12-9-14)18(25)7-6-17-22-15-4-2-3-5-16(15)27-17;2-1-3/h2-7,10,13-14,19,26H,8-9,11-12H2,1H3;1H,(H,2,3)
InChIKeyJVOYFCCQLJGDHL-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.72
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid

3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid (PubChem CID 171149699) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid
PubChem CID171149699
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid
SMILESCn1ccnc1C(O)C1CCN(C(=O)C=Cc2nc3ccccc3s2)CC1.O=CO
InChIInChI=1S/C20H22N4O2S.CH2O2/c1-23-13-10-21-20(23)19(26)14-8-11-24(12-9-14)18(25)7-6-17-22-15-4-2-3-5-16(15)27-17;2-1-3/h2-7,10,13-14,19,26H,8-9,11-12H2,1H3;1H,(H,2,3)
InChIKeyJVOYFCCQLJGDHL-UHFFFAOYSA-N
XLogP2.72
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-phenylpropan-1-one
CID 124616877
(S)-[(3S)-1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
CID 125135401
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 132970323
[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 99699860
(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 131919696
3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 91795299
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
2H-benzotriazol-5-yl-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 77096803

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid (CID 171149699) is 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid is Cn1ccnc1C(O)C1CCN(C(=O)C=Cc2nc3ccccc3s2)CC1.O=CO.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid?
The InChIKey is JVOYFCCQLJGDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S.CH2O2/c1-23-13-10-21-20(23)19(26)14-8-11-24(12-9-14)18(25)7-6-17-22-15-4-2-3-5-16(15)27-17;2-1-3/h2-7,10,13-14,19,26H,8-9,11-12H2,1H3;1H,(H,2,3).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid?
3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid has a molecular weight of 428.51 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]prop-2-en-1-one;formic acid is sourced from PubChem (CID 171149699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).